4-(furan-2-ylmethyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239685
• Molecular Formular: C11H9N5OS
• Molecular Mass: 259.28706
• Monoisotopic Mass: 259.05278093
• SMILES: n1(c(nnc1S)c1nccnc1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)c1cnccn1
• InChI: InChI=1S/C11H9N5OS/c18-11-15-14-10(9-6-12-3-4-13-9)16(11)7-8-2-1-5-17-8/h1-6H,7H2,(H,15,18)
• InChIKey: XSQHZWUECQKGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-5-(pyrazin-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(furan-2-ylmethyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07364221
• PubChem SID: 164295595
• PubChem CID: 16637044

CALCULATED PROPERTIES

• Acid pKa: 7.2081685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6473413
• LogD (pH = 7.4): 0.27260497
• Log P: 0.65545285
• Molar Refractivity: 79.0281 cm^3
• Polarizability: 26.067266 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.526

Product Information

• Purity: 95%